Limit to the number of group

Submitted by zamir on Wed, 10/17/2012 - 10:02

Is there a specific reason that only 32 groups can be defined? Is there any way to relax this limit?

I suppose an alternative to my problem would be a way to define forces on atoms using the atom ID rather than groups (as in addforce, setforce, aveforce). If such methods are available, please let me know!

Any help is greatly appreciated. Thank you!
Zamir

Forums:

zamir | Wed, 10/17/2012 - 19:20

I changed the MAX_GROUP variable to 2000 in group.cpp and recompiled. I hope there are no unintended consequences!!!! I suppose RAM usage would go up, but i have plenty (64gb). What else could this affect???

zamir | Wed, 10/17/2012 - 21:06

Actually, now strange things happen - groups beyond 32 are larger than they should be...

Any suggestions are welcome.

ckloss's picture

ckloss | Thu, 10/18/2012 - 15:50

The group limit CANNOT be changed. Actually, 32 groups should be enough, and I am pretty sure you can do what you intend by some other way

Christoph

zamir | Thu, 10/18/2012 - 19:59

Indeed, I reworked my script to operate within the 32 group limit, but there is a slight loss of accuracy.

Thanks,
Zamir